A1ATE

(3S,5R)-1-[4-(1-carbamimidoyl-L-prolyl)piperazine-1-carbonyl]-N-(4-chloro-3-fluorophenyl)-5-(hydroxymethyl)piperidine-3-carboxamide

Created:2024-05-28
Last modified:  2025-04-02

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Chemical Details

Formal Charge0
Atom Count70
Chiral Atom Count3
Bond Count73
Aromatic Bond Count6
2D diagram of A1ATE
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Chemical Component Summary

Name(3S,5R)-1-[4-(1-carbamimidoyl-L-prolyl)piperazine-1-carbonyl]-N-(4-chloro-3-fluorophenyl)-5-(hydroxymethyl)piperidine-3-carboxamide
Systematic Name (OpenEye OEToolkits)(3~{S},5~{R})-1-[4-[(2~{S})-1-carbamimidoylpyrrolidin-2-yl]carbonylpiperazin-1-yl]carbonyl-~{N}-(4-chloranyl-3-fluoranyl-phenyl)-5-(hydroxymethyl)piperidine-3-carboxamide
FormulaC24 H33 Cl F N7 O4
Molecular Weight538.015
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(N1CC(CC(CO)C1)C(=O)Nc1ccc(Cl)c(F)c1)N1CCN(CC1)C(=O)C1CCCN1C(=N)N
SMILESCACTVS3.385NC(=N)N1CCC[CH]1C(=O)N2CCN(CC2)C(=O)N3C[CH](CO)C[CH](C3)C(=O)Nc4ccc(Cl)c(F)c4
SMILESOpenEye OEToolkits2.0.7c1cc(c(cc1NC(=O)C2CC(CN(C2)C(=O)N3CCN(CC3)C(=O)C4CCCN4C(=N)N)CO)F)Cl
Canonical SMILESCACTVS3.385 NC(=N)N1CCC[C@H]1C(=O)N2CCN(CC2)C(=O)N3C[C@H](CO)C[C@@H](C3)C(=O)Nc4ccc(Cl)c(F)c4
Canonical SMILESOpenEye OEToolkits2.0.7 [H]/N=C(\N)/N1CCC[C@H]1C(=O)N2CCN(CC2)C(=O)N3C[C@@H](C[C@@H](C3)C(=O)Nc4ccc(c(c4)F)Cl)CO
InChIInChI1.06 InChI=1S/C24H33ClFN7O4/c25-18-4-3-17(11-19(18)26)29-21(35)16-10-15(14-34)12-32(13-16)24(37)31-8-6-30(7-9-31)22(36)20-2-1-5-33(20)23(27)28/h3-4,11,15-16,20,34H,1-2,5-10,12-14H2,(H3,27,28)(H,29,35)/t15-,16+,20+/m1/s1
InChIKeyInChI1.06 LGQFHULBQDPCKS-GUXCAODWSA-N

Related Resource References

Resource NameReference
PubChem 172908705